15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C19H10FN3OS2 — CID 67377159

IUPAC15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(Sc4ccncc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C19H10FN3OS2/c20-10-1-2-12-14(9-10)15-13(5-8-22-18(15)24)17-16(12)23-19(26-17)25-11-3-6-21-7-4-11/h1-9H,(H,22,24)
InChIKeyFAJGMNIRLFTGMR-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.98
Rot. Bonds2

About 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 67377159) has the molecular formula C19H10FN3OS2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID67377159
Molecular FormulaC19H10FN3OS2
Molecular Weight379.44 g/mol
Exact Mass379.02
IUPAC Name15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(Sc4ccncc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C19H10FN3OS2/c20-10-1-2-12-14(9-10)15-13(5-8-22-18(15)24)17-16(12)23-19(26-17)25-11-3-6-21-7-4-11/h1-9H,(H,22,24)
InChIKeyFAJGMNIRLFTGMR-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 67377159) is 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3sc(Sc4ccncc4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is FAJGMNIRLFTGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FN3OS2/c20-10-1-2-12-14(9-10)15-13(5-8-22-18(15)24)17-16(12)23-19(26-17)25-11-3-6-21-7-4-11/h1-9H,(H,22,24).
What are the key properties of 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 379.44 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 67377159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).